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APOLLO-ZINC00079633

 MMsINC code: MMs00042417
Type: Neutral
Formula: C9H17N3O2
SMILES:   O1CCN(CC1)C(=O)N1CCNCC1
InChI:   InChI=1/C9H17N3O2/c13-9(11-3-1-10-2-4-11)12-5-7-14-8-6-12/h10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: 0.40039  SlogP: -0.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117585  Sterimol/B1: 3.1886  Sterimol/B2: 3.3701  Sterimol/B3: 3.4826
  Sterimol/B4: 4.69634  Sterimol/L: 11.7733 
 
 Surface and Volume Properties
  Accessible surface: 391.268  Positive charged surface: 347.87  Negative charged surface: 43.3981  Volume: 193.25
  Hydrophobic surface: 315.455  Hydrophilic surface: 75.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00042418
APOLLO-ZINC00079633